4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[3-(2-methylpyrrolidin-1-yl)-2-pyridinyl]benzamide

C27H28N6O — CID 58829773

About 4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[3-(2-methylpyrrolidin-1-yl)-2-pyridinyl]benzamide

4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[3-(2-methylpyrrolidin-1-yl)-2-pyridinyl]benzamide (PubChem CID 58829773) has the molecular formula C27H28N6O and a molecular weight of 452.56 g/mol. Its IUPAC name is 4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[3-(2-methylpyrrolidin-1-yl)-2-pyridinyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[3-(2-methylpyrrolidin-1-yl)-2-pyridinyl]benzamide
• PubChem CID: 58829773
• Molecular Formula: C27H28N6O
• Molecular Weight: 452.56 g/mol
• Exact Mass: 452.23
• IUPAC Name: 4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[3-(2-methylpyrrolidin-1-yl)-2-pyridinyl]benzamide
• SMILES: CNc1ncc2cc(-c3cc(C(=O)Nc4ncccc4N4CCCC4C)ccc3C)ccc2n1
• InChI: InChI=1S/C27H28N6O/c1-17-8-9-20(15-22(17)19-10-11-23-21(14-19)16-30-27(28-3)31-23)26(34)32-25-24(7-4-12-29-25)33-13-5-6-18(33)2/h4,7-12,14-16,18H,5-6,13H2,1-3H3,(H,28,30,31)(H,29,32,34)
• InChIKey: CTQQYZKQCJNTPO-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 83.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.56
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[3-(2-methylpyrrolidin-1-yl)-2-pyridinyl]benzamide?

The IUPAC name of 4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[3-(2-methylpyrrolidin-1-yl)-2-pyridinyl]benzamide (CID 58829773) is 4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[3-(2-methylpyrrolidin-1-yl)-2-pyridinyl]benzamide.

What is the SMILES notation for 4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[3-(2-methylpyrrolidin-1-yl)-2-pyridinyl]benzamide?

The canonical SMILES for 4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[3-(2-methylpyrrolidin-1-yl)-2-pyridinyl]benzamide is CNc1ncc2cc(-c3cc(C(=O)Nc4ncccc4N4CCCC4C)ccc3C)ccc2n1.

What is the InChIKey of 4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[3-(2-methylpyrrolidin-1-yl)-2-pyridinyl]benzamide?

The InChIKey is CTQQYZKQCJNTPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O/c1-17-8-9-20(15-22(17)19-10-11-23-21(14-19)16-30-27(28-3)31-23)26(34)32-25-24(7-4-12-29-25)33-13-5-6-18(33)2/h4,7-12,14-16,18H,5-6,13H2,1-3H3,(H,28,30,31)(H,29,32,34).

What are the key properties of 4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[3-(2-methylpyrrolidin-1-yl)-2-pyridinyl]benzamide?

4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[3-(2-methylpyrrolidin-1-yl)-2-pyridinyl]benzamide has a molecular weight of 452.56 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-3-[2-(methylamino)quinazolin-6-yl]-N-[3-(2-methylpyrrolidin-1-yl)-2-pyridinyl]benzamide is sourced from PubChem (CID 58829773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).